MMsINC Database Search


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MMsINC code: MMs01000901

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1C(=Nc2c(cc(O)cc2)C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H13NO3/c1-9-3-4-11(7-10(9)2)15-17-14-6-5-12(18)8-13(14)16(19)20-15/h3-8,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5319 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.10105	SlogP: 3.25774	Reactive groups: 0

Topological Properties
Globularity: 0.0102779	Sterimol/B1: 2.39971	Sterimol/B2: 2.5157	Sterimol/B3: 3.21946
Sterimol/B4: 5.62547	Sterimol/L: 15.6705

Surface and Volume Properties
Accessible surface: 492.072	Positive charged surface: 277.787	Negative charged surface: 214.284	Volume: 253.25
Hydrophobic surface: 370.211	Hydrophilic surface: 121.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.